methyl (5S)-2-amino-5-(phenylmethoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H20N2O4S — CID 146278857

IUPACmethyl (5S)-2-amino-5-(phenylmethoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc2c1C[C@@H](NC(=O)OCc1ccccc1)CC2
InChIInChI=1S/C18H20N2O4S/c1-23-17(21)15-13-9-12(7-8-14(13)25-16(15)19)20-18(22)24-10-11-5-3-2-4-6-11/h2-6,12H,7-10,19H2,1H3,(H,20,22)/t12-/m0/s1
InChIKeyCSURBQSJJFKABM-LBPRGKRZSA-N
MW360.44 g/mol
LogP2.90
Rot. Bonds4

About methyl (5S)-2-amino-5-(phenylmethoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl (5S)-2-amino-5-(phenylmethoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 146278857) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is methyl (5S)-2-amino-5-(phenylmethoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-2-amino-5-(phenylmethoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID146278857
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Namemethyl (5S)-2-amino-5-(phenylmethoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc2c1C[C@@H](NC(=O)OCc1ccccc1)CC2
InChIInChI=1S/C18H20N2O4S/c1-23-17(21)15-13-9-12(7-8-14(13)25-16(15)19)20-18(22)24-10-11-5-3-2-4-6-11/h2-6,12H,7-10,19H2,1H3,(H,20,22)/t12-/m0/s1
InChIKeyCSURBQSJJFKABM-LBPRGKRZSA-N
XLogP2.90
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-5-(2-oxo-2-phenylmethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 167675496
benzyl N-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 11175233
benzyl N-[(3R)-6-amino-2,3,4,9-tetrahydro-1H-carbazol-3-yl]carbamate
CID 89384459
benzyl N-[(3S)-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl]carbamate
CID 129322953
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
5-(phenylmethoxycarbonylamino)-3-propan-2-yl-4,5,6,7-tetrahydroindazole-2-carboxylic acid
CID 118578727
benzyl N-[(3-amino-4,5,6,7-tetrahydro-1H-indazol-5-yl)amino]carbamate
CID 174943242
dimethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,5-dicarboxylate
CID 163298796
benzyl N-cyclopent-3-en-1-ylcarbamate
CID 10751243
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188
cis-methyl (1S,3R)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 124632395

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-2-amino-5-(phenylmethoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl (5S)-2-amino-5-(phenylmethoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 146278857) is methyl (5S)-2-amino-5-(phenylmethoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl (5S)-2-amino-5-(phenylmethoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl (5S)-2-amino-5-(phenylmethoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(N)sc2c1C[C@@H](NC(=O)OCc1ccccc1)CC2.
What is the InChIKey of methyl (5S)-2-amino-5-(phenylmethoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is CSURBQSJJFKABM-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-23-17(21)15-13-9-12(7-8-14(13)25-16(15)19)20-18(22)24-10-11-5-3-2-4-6-11/h2-6,12H,7-10,19H2,1H3,(H,20,22)/t12-/m0/s1.
What are the key properties of methyl (5S)-2-amino-5-(phenylmethoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl (5S)-2-amino-5-(phenylmethoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 360.44 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-2-amino-5-(phenylmethoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 146278857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).